16774
  -OEChem-04192402112D

 36 35  0     0  0  0  0  0  0999 V2000
    5.4641   -0.3660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.7320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8660    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
251

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQACAACCjlwAaCAALAARAIAAEQEAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAFgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-diethoxyphosphinothioylsulfanyl-N-isopropyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(diethoxyphosphinothioylthio)-N-propan-2-ylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-diethoxyphosphinothioylsulfanyl-<I>N</I>-propan-2-ylacetamide

> <PUBCHEM_IUPAC_NAME>
2-diethoxyphosphinothioylsulfanyl-N-propan-2-ylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-diethoxyphosphinothioylsulfanyl-N-propan-2-yl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(diethoxythiophosphorylthio)-N-isopropyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
QTXHFDHVLBDJIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
285.06222284

> <PUBCHEM_MOLECULAR_FORMULA>
C9H20NO3PS2

> <PUBCHEM_MOLECULAR_WEIGHT>
285.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=S)(OCC)SCC(=O)NC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=S)(OCC)SCC(=O)NC(C)C

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.06222284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$